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Page 1
Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking.
Schuller M, Correy GJ, Gahbauer S, Fearon D, Wu T, Díaz RE, Young ID, Martins LC, Smith DH, Schulze-Gahmen U, Owens TW, Deshpande I, Merz GE, Thwin AC, Biel JT, Peters JK, Moritz M, Herrera N, Kratochvil HT; QCRG Structural Biology Consortium; Aimon A, Bennett JM, Neto JB, Cohen AE, Dias A, Douangamath A, Dunnett L, Fedorov O, Ferla MP, Fuchs M, Gorrie-Stone TJ, Holton JM, Johnson MG, Krojer T, Meigs G, Powell AJ; Johannes Gregor Matthias Rack; Rangel VL, Russi S, Skyner RE, Smith CA, Soares AS, Wierman JL, Zhu K, Jura N, Ashworth A, Irwin J, Thompson MC, Gestwicki JE, von Delft F, Shoichet BK, Fraser JS, Ahel I. Schuller M, et al. Among authors: gahbauer s. bioRxiv [Preprint]. 2020 Nov 24:2020.11.24.393405. doi: 10.1101/2020.11.24.393405. bioRxiv. 2020. Update in: Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711 PMID: 33269349 Free PMC article. Updated. Preprint.
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Schuller M, Correy GJ, Gahbauer S, Fearon D, Wu T, Díaz RE, Young ID, Carvalho Martins L, Smith DH, Schulze-Gahmen U, Owens TW, Deshpande I, Merz GE, Thwin AC, Biel JT, Peters JK, Moritz M, Herrera N, Kratochvil HT; QCRG Structural Biology Consortium; Aimon A, Bennett JM, Brandao Neto J, Cohen AE, Dias A, Douangamath A, Dunnett L, Fedorov O, Ferla MP, Fuchs MR, Gorrie-Stone TJ, Holton JM, Johnson MG, Krojer T, Meigs G, Powell AJ, Rack JGM, Rangel VL, Russi S, Skyner RE, Smith CA, Soares AS, Wierman JL, Zhu K, O'Brien P, Jura N, Ashworth A, Irwin JJ, Thompson MC, Gestwicki JE, von Delft F, Shoichet BK, Fraser JS, Ahel I. Schuller M, et al. Among authors: gahbauer s. Sci Adv. 2021 Apr 14;7(16):eabf8711. doi: 10.1126/sciadv.abf8711. Print 2021 Apr. Sci Adv. 2021. PMID: 33853786 Free PMC article.
A practical guide to large-scale docking.
Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Bender BJ, et al. Among authors: gahbauer s. Nat Protoc. 2021 Oct;16(10):4799-4832. doi: 10.1038/s41596-021-00597-z. Epub 2021 Sep 24. Nat Protoc. 2021. PMID: 34561691 Free PMC article. Review.
The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature.
Correy GJ, Kneller DW, Phillips G, Pant S, Russi S, Cohen AE, Meigs G, Holton JM, Gahbauer S, Thompson MC, Ashworth A, Coates L, Kovalevsky A, Meilleur F, Fraser JS. Correy GJ, et al. Among authors: gahbauer s. Sci Adv. 2022 May 27;8(21):eabo5083. doi: 10.1126/sciadv.abo5083. Epub 2022 May 27. Sci Adv. 2022. PMID: 35622909 Free PMC article.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Gahbauer S, Correy GJ, Schuller M, Ferla MP, Doruk YU, Rachman M, Wu T, Diolaiti M, Wang S, Neitz RJ, Fearon D, Radchenko DS, Moroz YS, Irwin JJ, Renslo AR, Taylor JC, Gestwicki JE, von Delft F, Ashworth A, Ahel I, Shoichet BK, Fraser JS. Gahbauer S, et al. Proc Natl Acad Sci U S A. 2023 Jan 10;120(2):e2212931120. doi: 10.1073/pnas.2212931120. Epub 2023 Jan 4. Proc Natl Acad Sci U S A. 2023. PMID: 36598939 Free PMC article.
Docking for EP4R antagonists active against inflammatory pain.
Gahbauer S, DeLeon C, Braz JM, Craik V, Kang HJ, Wan X, Huang XP, Billesbølle CB, Liu Y, Che T, Deshpande I, Jewell M, Fink EA, Kondratov IS, Moroz YS, Irwin JJ, Basbaum AI, Roth BL, Shoichet BK. Gahbauer S, et al. Nat Commun. 2023 Dec 6;14(1):8067. doi: 10.1038/s41467-023-43506-6. Nat Commun. 2023. PMID: 38057319 Free PMC article.
Publisher Correction: A practical guide to large-scale docking.
Bender BJ, Gahbauer S, Luttens A, Lyu J, Webb CM, Stein RM, Fink EA, Balius TE, Carlsson J, Irwin JJ, Shoichet BK. Bender BJ, et al. Among authors: gahbauer s. Nat Protoc. 2022 Jan;17(1):177. doi: 10.1038/s41596-021-00650-x. Nat Protoc. 2022. PMID: 34887579 No abstract available.
Structure-based discovery of nonopioid analgesics acting through the α2A-adrenergic receptor.
Fink EA, Xu J, Hübner H, Braz JM, Seemann P, Avet C, Craik V, Weikert D, Schmidt MF, Webb CM, Tolmachova NA, Moroz YS, Huang XP, Kalyanaraman C, Gahbauer S, Chen G, Liu Z, Jacobson MP, Irwin JJ, Bouvier M, Du Y, Shoichet BK, Basbaum AI, Gmeiner P. Fink EA, et al. Among authors: gahbauer s. Science. 2022 Sep 30;377(6614):eabn7065. doi: 10.1126/science.abn7065. Epub 2022 Sep 30. Science. 2022. PMID: 36173843 Free PMC article.
21 results